Chemical Components in the PDB

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1JQ : Summary

Code

1JQ

One-letter code

X

Molecule name

(2R)-2-methyl-3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 (2R)-2-methyl-3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid

Formula

C13 H13 N O3

Formal charge

0

Molecular weight

231.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 C[CH](Cc1onc(c1)c2ccccc2)C(O)=O
SMILES OpenEye OEToolkits 1.6.1 CC(Cc1cc(no1)c2ccccc2)C(=O)O
Canonical SMILES CACTVS 3.352 C[C@H](Cc1onc(c1)c2ccccc2)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.6.1 C[C@H](Cc1cc(no1)c2ccccc2)C(=O)O

IUPAC InChI

InChI=1S/C13H13NO3/c1-9(13(15)16)7-11-8-12(14-17-11)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,15,16)/t9-/m1/s1

IUPAC InChI key

HPQASJUROLCNSA-SECBINFHSA-N

Is part of

3ES
1JQ

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-18

Last modified at

2012-01-13

Status

Released

Obsoleted

Not Assigned